Hmdb loader

Showing metabocard for Medicoside F (HMDB0040951)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:34:16 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040951
Secondary Accession Numbers
  • HMDB40951
Metabolite Identification
Common NameMedicoside F
DescriptionMedicoside F belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Medicoside F.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040951 (Medicoside F)

  Mrv0541 05061312162D          

 65 72  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0040951 (Medicoside F)

HMDB0040951
     RDKit          3D
Medicoside F
141148  0  0  0  0  0  0  0  0999 V2000
   -5.8769    0.1732   -3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040951 (Medicoside F)

  Mrv0541 05061312162D          

 65 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040951

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3

> <INCHI_KEY>
KOQPPOSSMNKJPO-UHFFFAOYSA-N

> <FORMULA>
C47H76O18

> <MOLECULAR_WEIGHT>
929.0955

> <EXACT_MASS>
928.503165628

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.98614020002476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.13465783399999778

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330609866288306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.854779760885062

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458906397

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
226.6945

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040951 (Medicoside F)

HMDB0040951
     RDKit          3D
Medicoside F
141148  0  0  0  0  0  0  0  0999 V2000
   -5.8769    0.1732   -3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535    0.1673   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.8594   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225    1.4801   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118    2.3937   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    1.7385   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    1.1283    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    1.3644    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283    0.2878    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -0.2438    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -1.6147    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899   -2.1701    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -3.6813    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9970   -3.8608    2.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5967   -1.6670    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5285   -2.5178    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7828   -0.2487    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364    0.5873    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    0.3048    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    1.7010    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    2.8386    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.3912    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    1.5688   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.3017   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.4143   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -0.7013   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.9845    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.1755    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.4303    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.9435    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0728    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -0.3111    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    0.0228    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -0.1618    1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    1.0381    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    1.2425    2.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    2.3121    2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    3.2371    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    4.2425    1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    2.5316    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    3.0722   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    1.0560    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    0.4221    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740   -0.5526    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218   -1.7685    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -2.7671    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283   -3.1273   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -3.5698   -1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5155   -2.4698    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   -2.4409   -0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766   -1.0945    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.0781    2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361   -0.1091    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.0761   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.5870   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.1914   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.9950   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -2.0996   -0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.1444   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3799   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.5950   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    1.2076   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.5139   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    0.7371   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.3752   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171   -0.0201   -4.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    1.1311   -4.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.6098   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3445   -0.6171   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0223   -0.8446   -3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -1.8975   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0585    1.3632   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    2.0174   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    3.0683   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    3.0177   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793    0.1194    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147   -2.1288    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9497   -4.0833    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -4.1893    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7366   -4.5152    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8210   -1.7480   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4242   -2.4210    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8120   -0.1971    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8136    0.3937   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2027    0.1146    3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    1.9604    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    3.2270    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    3.7349   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    1.6635    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    3.2113    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.9447   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    2.9514   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.5751   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.5749   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.2912    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -1.8302    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.6710    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.2081    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.5377    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -2.2773    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -0.4524    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.1247    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.3712    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.3168    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.1416    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    1.9153    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    2.0111    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    2.9154    3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7318    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    3.8592    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    2.5497    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    3.0126   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    0.6189   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889   -0.5635   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718   -3.7175    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -2.3090   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -3.9698   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -3.4775   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545   -3.2005    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   -2.3727   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319   -0.8556    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -1.9773    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830    0.8794    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   -0.0452   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.2261   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    0.0980   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8611   -2.2606   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040951 (Medicoside F)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -9.337   1.313   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.337  -0.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.671  -0.997   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003  -0.227   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.002   2.083   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002   3.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.337   4.393   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.337   5.933   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.671  -2.537   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.337  -3.307   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -0.997   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.670  -0.227   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.670   1.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   2.083   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.003   1.313   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.670  -3.307   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -2.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -0.997   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.003  -0.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.668  -0.997   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668   0.543   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.670   5.933   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.670   4.393   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   3.623   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.003   4.393   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.077   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.667  -3.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.667  -1.767   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -0.997   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -1.767   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -0.997   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -1.767   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669  -4.077   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -3.307   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -4.077   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -5.617   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -0.997   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335   0.543   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.667   1.313   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.333   1.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.001   2.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.333   1.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.231  -0.166   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.001  -0.997   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.867  -1.975   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.665   3.623   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.665   2.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.000   1.313   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   2.083   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335   3.623   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.000  -0.227   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.665  -0.997   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.333  -0.227   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.553  -1.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.135  -2.529   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.333  -3.307   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.668  -2.537   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.003  -3.307   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.012  -4.485   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.009   5.574   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.000   4.393   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.991   5.574   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.991  -4.485   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.465  -5.933   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3                                                            
CONECT    5    6   14                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44   58                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    6   23   25                                                  
CONECT   25   15   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   36                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   31   34   36                                                  
CONECT   36   28   35   37                                                  
CONECT   37   36                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39                                                            
CONECT   41   42   48   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   21   43   45                                                  
CONECT   45   44   46   54   56                                             
CONECT   46   45                                                            
CONECT   47   48   62                                                       
CONECT   48   41   47   49                                                  
CONECT   49   39   48   50   52                                             
CONECT   50   49   51                                                       
CONECT   51   50   62                                                       
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   41   45   53   55                                             
CONECT   55   54                                                            
CONECT   56   45   57                                                       
CONECT   57   56   58                                                       
CONECT   58   21   57   59                                                  
CONECT   59   18   58   60   64                                             
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   47   51   61   63                                             
CONECT   63   62                                                            
CONECT   64   59   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END
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3D PDB for HMDB0040951 (Medicoside F)

COMPND    HMDB0040951
HETATM    1  C1  UNL     1      -5.877   0.173  -3.829  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.454   0.167  -2.416  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.572  -0.859  -2.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.022   1.480  -2.031  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.212   2.394  -1.205  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.199   1.738  -0.291  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.824   1.128   0.898  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.337   1.364   2.062  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.928   0.288   0.917  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.445  -0.244   2.127  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.491  -1.615   2.146  1.00  0.00           O  
HETATM   12  C9  UNL     1      -8.190  -2.170   1.123  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.327  -3.681   1.404  1.00  0.00           C  
HETATM   14  O4  UNL     1      -8.997  -3.861   2.594  1.00  0.00           O  
HETATM   15  C11 UNL     1      -9.597  -1.667   0.944  1.00  0.00           C  
HETATM   16  O5  UNL     1     -10.528  -2.518   1.566  1.00  0.00           O  
HETATM   17  C12 UNL     1      -9.783  -0.249   1.342  1.00  0.00           C  
HETATM   18  O6  UNL     1      -9.936   0.587   0.212  1.00  0.00           O  
HETATM   19  C13 UNL     1      -8.834   0.305   2.330  1.00  0.00           C  
HETATM   20  O7  UNL     1      -8.833   1.701   2.197  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.270   2.839   0.205  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.919   2.391   0.655  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.280   1.569  -0.434  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.322   2.302  -1.770  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.189   0.414  -0.541  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.872  -0.701  -0.039  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.622  -0.984   0.687  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.686   0.176   0.855  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.700  -0.430   0.990  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.632  -1.944   1.246  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.422   0.073   2.242  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.851  -0.311   2.265  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.582   0.023   0.968  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.935  -0.162   1.129  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.623   1.038   1.187  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.923   1.243   2.586  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.812   2.312   2.692  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.809   3.237   1.521  1.00  0.00           C  
HETATM   39  O10 UNL     1       7.747   4.243   1.787  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.298   2.532   0.254  1.00  0.00           C  
HETATM   41  O11 UNL     1       6.715   3.072  -0.874  1.00  0.00           O  
HETATM   42  C31 UNL     1       6.886   1.056   0.431  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.881   0.422   1.212  1.00  0.00           O  
HETATM   44  C32 UNL     1       8.474  -0.553   0.409  1.00  0.00           C  
HETATM   45  O13 UNL     1       8.322  -1.769   1.017  1.00  0.00           O  
HETATM   46  C33 UNL     1       9.044  -2.767   0.430  1.00  0.00           C  
HETATM   47  C34 UNL     1       8.628  -3.127  -0.972  1.00  0.00           C  
HETATM   48  O14 UNL     1       7.332  -3.570  -1.079  1.00  0.00           O  
HETATM   49  C35 UNL     1      10.515  -2.470   0.447  1.00  0.00           C  
HETATM   50  O15 UNL     1      11.016  -2.441  -0.869  1.00  0.00           O  
HETATM   51  C36 UNL     1      10.777  -1.095   1.036  1.00  0.00           C  
HETATM   52  O16 UNL     1      10.350  -1.078   2.369  1.00  0.00           O  
HETATM   53  C37 UNL     1       9.936  -0.109   0.280  1.00  0.00           C  
HETATM   54  O17 UNL     1      10.233  -0.076  -1.076  1.00  0.00           O  
HETATM   55  C38 UNL     1       2.940  -0.587  -0.228  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.548   0.191  -1.432  1.00  0.00           C  
HETATM   57  C40 UNL     1       3.248  -1.995  -0.531  1.00  0.00           C  
HETATM   58  O18 UNL     1       4.650  -2.100  -0.750  1.00  0.00           O  
HETATM   59  C41 UNL     1       1.510  -0.144  -0.230  1.00  0.00           C  
HETATM   60  C42 UNL     1       0.729  -0.380  -1.457  1.00  0.00           C  
HETATM   61  C43 UNL     1      -0.394   0.595  -1.576  1.00  0.00           C  
HETATM   62  C44 UNL     1      -0.833   1.208  -0.222  1.00  0.00           C  
HETATM   63  C45 UNL     1      -0.153   2.514  -0.025  1.00  0.00           C  
HETATM   64  C46 UNL     1      -4.468   0.737  -1.182  1.00  0.00           C  
HETATM   65  C47 UNL     1      -5.382  -0.375  -1.497  1.00  0.00           C  
HETATM   66  H1  UNL     1      -6.717  -0.020  -4.529  1.00  0.00           H  
HETATM   67  H2  UNL     1      -5.438   1.131  -4.096  1.00  0.00           H  
HETATM   68  H3  UNL     1      -5.102  -0.610  -3.870  1.00  0.00           H  
HETATM   69  H4  UNL     1      -8.345  -0.617  -1.666  1.00  0.00           H  
HETATM   70  H5  UNL     1      -8.022  -0.845  -3.437  1.00  0.00           H  
HETATM   71  H6  UNL     1      -7.170  -1.898  -2.276  1.00  0.00           H  
HETATM   72  H7  UNL     1      -8.058   1.363  -1.604  1.00  0.00           H  
HETATM   73  H8  UNL     1      -7.237   2.017  -3.008  1.00  0.00           H  
HETATM   74  H9  UNL     1      -5.608   3.068  -1.875  1.00  0.00           H  
HETATM   75  H10 UNL     1      -6.902   3.018  -0.583  1.00  0.00           H  
HETATM   76  H11 UNL     1      -6.779   0.119   2.984  1.00  0.00           H  
HETATM   77  H12 UNL     1      -7.615  -2.129   0.177  1.00  0.00           H  
HETATM   78  H13 UNL     1      -8.950  -4.083   0.570  1.00  0.00           H  
HETATM   79  H14 UNL     1      -7.364  -4.189   1.375  1.00  0.00           H  
HETATM   80  H15 UNL     1      -9.737  -4.515   2.506  1.00  0.00           H  
HETATM   81  H16 UNL     1      -9.821  -1.748  -0.150  1.00  0.00           H  
HETATM   82  H17 UNL     1     -11.424  -2.421   1.164  1.00  0.00           H  
HETATM   83  H18 UNL     1     -10.812  -0.197   1.826  1.00  0.00           H  
HETATM   84  H19 UNL     1     -10.814   0.394  -0.222  1.00  0.00           H  
HETATM   85  H20 UNL     1      -9.203   0.115   3.370  1.00  0.00           H  
HETATM   86  H21 UNL     1      -8.652   1.960   1.240  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.772   3.227   1.151  1.00  0.00           H  
HETATM   88  H23 UNL     1      -4.279   3.735  -0.449  1.00  0.00           H  
HETATM   89  H24 UNL     1      -3.098   1.663   1.505  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.388   3.211   1.073  1.00  0.00           H  
HETATM   91  H26 UNL     1      -1.421   2.945  -1.930  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.180   2.951  -1.906  1.00  0.00           H  
HETATM   93  H28 UNL     1      -2.329   1.575  -2.603  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.549  -1.575  -0.120  1.00  0.00           H  
HETATM   95  H30 UNL     1      -2.000  -1.291   1.714  1.00  0.00           H  
HETATM   96  H31 UNL     1      -1.161  -1.830   0.143  1.00  0.00           H  
HETATM   97  H32 UNL     1      -0.924   0.671   1.814  1.00  0.00           H  
HETATM   98  H33 UNL     1      -0.242  -2.208   1.902  1.00  0.00           H  
HETATM   99  H34 UNL     1       0.716  -2.538   0.345  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.476  -2.277   1.916  1.00  0.00           H  
HETATM  101  H36 UNL     1       0.937  -0.452   3.120  1.00  0.00           H  
HETATM  102  H37 UNL     1       1.312   1.125   2.444  1.00  0.00           H  
HETATM  103  H38 UNL     1       3.352   0.371   3.023  1.00  0.00           H  
HETATM  104  H39 UNL     1       3.094  -1.317   2.636  1.00  0.00           H  
HETATM  105  H40 UNL     1       3.416   1.142   0.884  1.00  0.00           H  
HETATM  106  H41 UNL     1       4.931   1.915   1.005  1.00  0.00           H  
HETATM  107  H42 UNL     1       7.833   2.011   2.923  1.00  0.00           H  
HETATM  108  H43 UNL     1       6.437   2.915   3.570  1.00  0.00           H  
HETATM  109  H44 UNL     1       5.831   3.732   1.363  1.00  0.00           H  
HETATM  110  H45 UNL     1       8.637   3.859   2.017  1.00  0.00           H  
HETATM  111  H46 UNL     1       8.385   2.550   0.165  1.00  0.00           H  
HETATM  112  H47 UNL     1       7.254   3.013  -1.686  1.00  0.00           H  
HETATM  113  H48 UNL     1       6.790   0.619  -0.564  1.00  0.00           H  
HETATM  114  H49 UNL     1       7.989  -0.564  -0.593  1.00  0.00           H  
HETATM  115  H50 UNL     1       8.872  -3.717   1.033  1.00  0.00           H  
HETATM  116  H51 UNL     1       8.788  -2.309  -1.691  1.00  0.00           H  
HETATM  117  H52 UNL     1       9.280  -3.970  -1.344  1.00  0.00           H  
HETATM  118  H53 UNL     1       7.058  -3.478  -2.028  1.00  0.00           H  
HETATM  119  H54 UNL     1      11.055  -3.201   1.059  1.00  0.00           H  
HETATM  120  H55 UNL     1      11.988  -2.373  -0.891  1.00  0.00           H  
HETATM  121  H56 UNL     1      11.832  -0.856   0.908  1.00  0.00           H  
HETATM  122  H57 UNL     1      10.052  -1.977   2.632  1.00  0.00           H  
HETATM  123  H58 UNL     1      10.083   0.879   0.748  1.00  0.00           H  
HETATM  124  H59 UNL     1      11.223  -0.045  -1.144  1.00  0.00           H  
HETATM  125  H60 UNL     1       3.216   1.226  -1.450  1.00  0.00           H  
HETATM  126  H61 UNL     1       4.637   0.098  -1.263  1.00  0.00           H  
HETATM  127  H62 UNL     1       3.371  -0.380  -2.381  1.00  0.00           H  
HETATM  128  H63 UNL     1       2.795  -2.272  -1.489  1.00  0.00           H  
HETATM  129  H64 UNL     1       3.091  -2.736   0.269  1.00  0.00           H  
HETATM  130  H65 UNL     1       4.861  -2.261  -1.702  1.00  0.00           H  
HETATM  131  H66 UNL     1       1.687   0.977  -0.170  1.00  0.00           H  
HETATM  132  H67 UNL     1       1.370  -0.205  -2.377  1.00  0.00           H  
HETATM  133  H68 UNL     1       0.415  -1.451  -1.594  1.00  0.00           H  
HETATM  134  H69 UNL     1      -0.167   1.414  -2.282  1.00  0.00           H  
HETATM  135  H70 UNL     1      -1.260  -0.007  -1.990  1.00  0.00           H  
HETATM  136  H71 UNL     1      -0.832   3.426  -0.050  1.00  0.00           H  
HETATM  137  H72 UNL     1       0.403   2.666   0.894  1.00  0.00           H  
HETATM  138  H73 UNL     1       0.452   2.750  -0.966  1.00  0.00           H  
HETATM  139  H74 UNL     1      -4.286   1.294  -2.134  1.00  0.00           H  
HETATM  140  H75 UNL     1      -5.760  -0.946  -0.657  1.00  0.00           H  
HETATM  141  H76 UNL     1      -4.794  -1.120  -2.115  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   65
CONECT    3   69   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   21   64
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   76
CONECT   11   12
CONECT   12   13   15   77
CONECT   13   14   78   79
CONECT   14   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   19   83
CONECT   18   84
CONECT   19   20   85
CONECT   20   86
CONECT   21   22   87   88
CONECT   22   23   89   90
CONECT   23   24   25   62
CONECT   24   91   92   93
CONECT   25   26   26   64
CONECT   26   27   94
CONECT   27   28   95   96
CONECT   28   29   62   97
CONECT   29   30   31   59
CONECT   30   98   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34   55  105
CONECT   34   35
CONECT   35   36   42  106
CONECT   36   37
CONECT   37   38  107  108
CONECT   38   39   40  109
CONECT   39  110
CONECT   40   41   42  111
CONECT   41  112
CONECT   42   43  113
CONECT   43   44
CONECT   44   45   53  114
CONECT   45   46
CONECT   46   47   49  115
CONECT   47   48  116  117
CONECT   48  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54  123
CONECT   54  124
CONECT   55   56   57   59
CONECT   56  125  126  127
CONECT   57   58  128  129
CONECT   58  130
CONECT   59   60  131
CONECT   60   61  132  133
CONECT   61   62  134  135
CONECT   62   63
CONECT   63  136  137  138
CONECT   64   65  139
CONECT   65  140  141
END
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SMILES for HMDB0040951 (Medicoside F)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040951 (Medicoside F)

InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC47H76O18
Average Molecular Weight929.0955
Monoisotopic Molecular Weight928.503165628
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number141492-08-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3
InChI KeyKOQPPOSSMNKJPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 10V, Positive-QTOFsplash10-014j-0100315904-f9996fa7a25c7a851eaf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 20V, Positive-QTOFsplash10-00kk-0200529600-514811eef23dada0910e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 40V, Positive-QTOFsplash10-0h90-0500938301-c7fe23ff5f86c78ee1182015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 10V, Negative-QTOFsplash10-00os-1400006916-756d8eabfddf9eb484052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 20V, Negative-QTOFsplash10-02ea-1900116811-ea6368fedba7212d47372015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 40V, Negative-QTOFsplash10-01sl-5900114000-8dac530983ec828a45c12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 10V, Negative-QTOFsplash10-004i-0000000539-b638f1d353ba4cc63c6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 20V, Negative-QTOFsplash10-0pvi-4300001592-085bcaeee40acfec11e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 40V, Negative-QTOFsplash10-052u-9200062410-6c6942c4d663e3cb8a672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 10V, Positive-QTOFsplash10-00os-0000234719-0b8927ce87a3af5a662b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 20V, Positive-QTOFsplash10-0a6s-0200912304-20c5e6f400d9edfbf5cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside F 40V, Positive-QTOFsplash10-0gzi-5623890332-1b81056256e17d28c4712021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020798
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752993
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.